Compound Detail
CHEMBL1645469
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Basic Information
| ChEMBL ID | CHEMBL1645469 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VVORMAVELBPTAS-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
336.4
MW (Da)
2.70
ALogP
6
HBA
2
HBD
71.5
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 6.18 | 6.18 | 660.0 | 1 |
| NCI-N87 CHEMBL614197 | IC50 | 5.48 | 5.48 | 3300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 20.0 | nM | 7.7 | Inhibition of HER2 | 21177105 |
| Epidermal growth factor receptor | IC50 | = | 660.0 | nM | 6.18 | Inhibition of EGFR | 21177105 |
| NCI-N87 | IC50 | = | 3300.0 | nM | 5.48 | Antiproliferative activity against human NCI-N87 cells | 21177105 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21177105 | 10.1016/j.bmcl.2010.11.100 | Receptor tyrosine-protein kinase erbB-2 | 1 |
| 21177105 | 10.1016/j.bmcl.2010.11.100 | Epidermal growth factor receptor | 1 |
| 21177105 | 10.1016/j.bmcl.2010.11.100 | NCI-N87 | 1 |
| 21177105 | 10.1016/j.bmcl.2010.11.100 | A2780 | 1 |
Data from ChEMBL 36 via Core Engine